1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

C80H104ClN15O14 — CID 75007190

IUPAC1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)NC(CCCC(N)C(=O)c1ccncc1)C(=O)NC(CC(C)C)C(=O)NC(CCCC(N)C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
InChIInChI=1S/C80H104ClN15O14/c1-46(2)38-63(73(103)90-62(20-10-17-59(82)47(3)4)80(110)96-37-13-21-68(96)77(107)87-48(5)71(84)101)91-72(102)61(19-11-18-60(83)70(100)55-32-35-85-36-33-55)89-78(108)69(43-51-25-30-58(99)31-26-51)95(7)79(109)67(45-97)94-76(106)66(42-53-14-12-34-86-44-53)93-75(105)65(40-50-23-28-57(81)29-24-50)92-74(104)64(88-49(6)98)41-52-22-27-54-15-8-9-16-56(54)39-52/h8-9,12,14-16,22-36,39,44,46-48,59-69,97,99H,10-11,13,17-21,37-38,40-43,45,82-83H2,1-7H3,(H2,84,101)(H,87,107)(H,88,98)(H,89,108)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106)
InChIKeyWGWPBHBZVYAVTQ-UHFFFAOYSA-N
MW1535.26 g/mol
LogP3.05
Rot. Bonds41

About 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide

1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 75007190) has the molecular formula C80H104ClN15O14 and a molecular weight of 1535.26 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
PubChem CID75007190
Molecular FormulaC80H104ClN15O14
Molecular Weight1535.26 g/mol
Exact Mass1533.76
IUPAC Name1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)NC(CCCC(N)C(=O)c1ccncc1)C(=O)NC(CC(C)C)C(=O)NC(CCCC(N)C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
InChIInChI=1S/C80H104ClN15O14/c1-46(2)38-63(73(103)90-62(20-10-17-59(82)47(3)4)80(110)96-37-13-21-68(96)77(107)87-48(5)71(84)101)91-72(102)61(19-11-18-60(83)70(100)55-32-35-85-36-33-55)89-78(108)69(43-51-25-30-58(99)31-26-51)95(7)79(109)67(45-97)94-76(106)66(42-53-14-12-34-86-44-53)93-75(105)65(40-50-23-28-57(81)29-24-50)92-74(104)64(88-49(6)98)41-52-22-27-54-15-8-9-16-56(54)39-52/h8-9,12,14-16,22-36,39,44,46-48,59-69,97,99H,10-11,13,17-21,37-38,40-43,45,82-83H2,1-7H3,(H2,84,101)(H,87,107)(H,88,98)(H,89,108)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106)
InChIKeyWGWPBHBZVYAVTQ-UHFFFAOYSA-N
XLogP3.05
TPSA451.86 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms110
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.26
LogP ≤ 53.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide (CID 75007190) is 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)NC(CCCC(N)C(=O)c1ccncc1)C(=O)NC(CC(C)C)C(=O)NC(CCCC(N)C(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O.
What is the InChIKey of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is WGWPBHBZVYAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H104ClN15O14/c1-46(2)38-63(73(103)90-62(20-10-17-59(82)47(3)4)80(110)96-37-13-21-68(96)77(107)87-48(5)71(84)101)91-72(102)61(19-11-18-60(83)70(100)55-32-35-85-36-33-55)89-78(108)69(43-51-25-30-58(99)31-26-51)95(7)79(109)67(45-97)94-76(106)66(42-53-14-12-34-86-44-53)93-75(105)65(40-50-23-28-57(81)29-24-50)92-74(104)64(88-49(6)98)41-52-22-27-54-15-8-9-16-56(54)39-52/h8-9,12,14-16,22-36,39,44,46-48,59-69,97,99H,10-11,13,17-21,37-38,40-43,45,82-83H2,1-7H3,(H2,84,101)(H,87,107)(H,88,98)(H,89,108)(H,90,103)(H,91,102)(H,92,104)(H,93,105)(H,94,106).
What are the key properties of 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide?
1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 1535.26 g/mol, XLogP of 3.05, 41 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-7-oxo-7-pyridin-4-ylheptanoyl]amino]-4-methylpentanoyl]amino]-6-amino-7-methyloctanoyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75007190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).